(3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H27BrN2O5 — CID 100824758

About (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 100824758) has the molecular formula C28H27BrN2O5 and a molecular weight of 551.44 g/mol. Its IUPAC name is (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 100824758
• Molecular Formula: C28H27BrN2O5
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.11
• IUPAC Name: (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC
• InChI: InChI=1S/C28H27BrN2O5/c1-3-4-16-35-22-15-10-18(17-23(22)34-2)25-24-26(36-31(25)21-8-6-5-7-9-21)28(33)30(27(24)32)20-13-11-19(29)12-14-20/h5-15,17,24-26H,3-4,16H2,1-2H3/t24-,25+,26+/m0/s1
• InChIKey: BXXVVYZUTAEBKP-JIMJEQGWSA-N
• XLogP: 5.69
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 100824758) is (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC.

What is the InChIKey of (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is BXXVVYZUTAEBKP-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H27BrN2O5/c1-3-4-16-35-22-15-10-18(17-23(22)34-2)25-24-26(36-31(25)21-8-6-5-7-9-21)28(33)30(27(24)32)20-13-11-19(29)12-14-20/h5-15,17,24-26H,3-4,16H2,1-2H3/t24-,25+,26+/m0/s1.

What are the key properties of (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 551.44 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-5-(4-bromophenyl)-3-(4-butoxy-3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 100824758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).